(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid

C20H13BrClNO3S — CID 22148550

About (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid

(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid (PubChem CID 22148550) has the molecular formula C20H13BrClNO3S and a molecular weight of 462.75 g/mol. Its IUPAC name is (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
• PubChem CID: 22148550
• Molecular Formula: C20H13BrClNO3S
• Molecular Weight: 462.75 g/mol
• Exact Mass: 460.95
• IUPAC Name: (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid
• SMILES: O=C(O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C20H13BrClNO3S/c21-13-5-3-4-12(10-13)19(24)23-17(20(25)26)11-14-8-9-18(27-14)15-6-1-2-7-16(15)22/h1-11H,(H,23,24)(H,25,26)/b17-11+
• InChIKey: SLSCEBOGAZHKIX-GZTJUZNOSA-N
• XLogP: 5.69
• TPSA: 66.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.75
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid (CID 22148550) is (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid is O=C(O)/C(=C\c1ccc(-c2ccccc2Cl)s1)NC(=O)c1cccc(Br)c1.

What is the InChIKey of (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

The InChIKey is SLSCEBOGAZHKIX-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H13BrClNO3S/c21-13-5-3-4-12(10-13)19(24)23-17(20(25)26)11-14-8-9-18(27-14)15-6-1-2-7-16(15)22/h1-11H,(H,23,24)(H,25,26)/b17-11+.

What are the key properties of (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid?

(E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid has a molecular weight of 462.75 g/mol, XLogP of 5.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3-bromobenzoyl)amino]-3-[5-(2-chlorophenyl)thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 22148550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).